MMsINC Database Search


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MMsINC code: MMs01527560

Type: Neutral
Formula: C₁₄H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NN)c1ccc(OCC)cc1

InChI:

InChI=1/C14H21N3O4S/c1-2-21-12-3-5-13(6-4-12)22(19,20)17-9-7-11(8-10-17)14(18)16-15/h3-6,11H,2,7-10,15H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1773 kcal/mol

Physical Properties
Molecular Weight: 327.405 g/mol	logS: -2.24338	SlogP: 0.4759	Reactive groups: 0

Topological Properties
Globularity: 0.131926	Sterimol/B1: 3.70743	Sterimol/B2: 3.94948	Sterimol/B3: 4.22172
Sterimol/B4: 7.53328	Sterimol/L: 14.6504

Surface and Volume Properties
Accessible surface: 552.454	Positive charged surface: 364.638	Negative charged surface: 187.817	Volume: 296.875
Hydrophobic surface: 340.65	Hydrophilic surface: 211.804

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.